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NCID-ZINC01719646

 MMsINC code: MMs02344761
Type: Neutral
Formula: C8H13N2+
SMILES:   [N+](C)(C)(C)c1ncccc1
InChI:   InChI=1/C8H13N2/c1-10(2,3)8-6-4-5-7-9-8/h4-7H,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.206 g/mol  logS: -0.23503  SlogP: 1.2783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200882  Sterimol/B1: 2.21207  Sterimol/B2: 3.22546  Sterimol/B3: 4.07745
  Sterimol/B4: 4.79541  Sterimol/L: 9.76785 
 
 Surface and Volume Properties
  Accessible surface: 331.736  Positive charged surface: 283.246  Negative charged surface: 48.4896  Volume: 152.75
  Hydrophobic surface: 274.421  Hydrophilic surface: 57.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02344762
NCID-ZINC01719646